Related papers: Phonon anharmonic frequency shift induced by four-…
The ferropnictide superconductors exhibit a sensitive interplay between the lattice and magnetic degrees of freedom, including a number of phonon modes that are much softer than predicted by nonmagnetic calculations using density functional…
Motivated by the absence of experimental superconductivity in the metallic Pm-3n phase of AlH3 despite the predictions, we reanalyze its vibrational and superconducting properties at pressures above 99 GPa making use of first-principles…
Recent studies reveal that four-phonon scattering is generally important in determining thermal conductivities of solids. However, these studies have been focused on materials where thermal conductivity $\kappa$ is dominated by acoustic…
We discuss the degree of anharmonicity of dipole plasmon resonances in metal clusters. We employ the time-dependent variational principle and show that the relative shift of the second phonon scales as $N^{-4/3}$ in energy, $N$ being the…
The temperature dependence of the frequency dispersion in the sound velocity and damping of vitreous silica is reanalyzed. Thermally activated relaxation accounts for the sound attenuation observed above 10 K at sonic and ultrasonic…
We use a hybrid strategy to obtain anharmonic frequency shifts and lifetimes of phonon quasi-particles from first principles molecular dynamics simulations in modest size supercells. This approach is effective irrespective of crystal…
We have developed a microscopic theory on phonon energy dispersion in chiral crystals within a harmonic approximation. One of the main issues is about the splitting of sound velocity of acoustic phonons with opposite ``crystal'' angular…
Cubic boron arsenide (BAs) is a promising semiconductor for next-generation electronics due to its outstanding ambipolar mobility and thermal conductivity, the latter of which is attributed to the suppression of three-phonon scattering.…
We conduct first-principles theoretical studies to investigate the temperature-dependent phonon properties of orthorhombic SrZrO$_3$ (SZO) perovskite. Our calculations include the quasiharmonic approximation, in which we explored mode…
Acoustic phonons have recently been posited as playing an integral role in explaining the half-quantized thermal Hall effect in $\alpha$-RuCl$_3$. Therefore, we present much needed inelastic x-ray scattering measurements of its acoustic…
We formulate a theory of thermal expansion based on the self-consistent phonon (SCP) theory, which nonperturbatively considers the anharmonic effect. We show that the Gr\"unseisen formula holds within the SCP theory by replacing the phonon…
Conventional methods to calculate the thermodynamics of crystals evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the harmonic approximation, such…
Resonance Raman scattering, a very effective and sensitive technique for atomically thin semiconducting transition metal dichalcogenide, can be used to observe the phonons from the entire Brillouin zone. In addition to the significance of…
Time-resolved diffuse scattering experiments have gained increasing attention due to their potential to reveal non-equilibrium dynamics of crystal lattice vibrations with full momentum resolution. Although progress has been made in…
The intermediate valence (IV) compound YbAl$_3$ exhibits nonintegral valence (Yb 4$f^{14-n_f}$ (5d6s)$^z$ where z = 2+n$_f$ = 2.75) in a moderately heavy (m* = 20-30me) ground state with a large Kondo temperature (T$_K$ ~ 500-600K). We have…
This work presents how first-principles simulations validated through experimental measurements lead to a new accurate prediction of the expected Raman shift as a function of strain in silicon. Structural relaxation of a strained primitive…
Recently measured high precision data of fusion excitation function have enabled a detailed study on the effects of nuclear collective excitations on fusion reactions. Using such highly accurate data of the $^{16}$O + $^{144,148}$Sm…
The lattice dynamics in substitutional disordered alloys with constituents having large size differences is driven by strong disorder in masses, inter-atomic force constants and local environments. In this letter, a new first-principles…
A full phonon intensity cancellation is reported in a longitudinal polarized inelastic neutron scattering experiment performed on the magnetocaloric compound MnFe$_{4}$Si$_{3}$, a ferromagnet with $T_{Curie}$ $\approx$ 305 K. The TA[100]…
We review calculations and measurements of the phonon-dispersion relation of graphite. First-principles calculations using density-functional theory are generally in good agreement with the experimental data since the long-range character…